2-(formyloxymethyl)cyclohexene-1-carboxylic acid

C9H12O4 — CID 88575113

IUPAC2-(formyloxymethyl)cyclohexene-1-carboxylic acid
SMILESO=COCC1=C(C(=O)O)CCCC1
InChIInChI=1S/C9H12O4/c10-6-13-5-7-3-1-2-4-8(7)9(11)12/h6H,1-5H2,(H,11,12)
InChIKeyKZPAXXZSGHDFDI-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.11
Rot. Bonds4

About 2-(formyloxymethyl)cyclohexene-1-carboxylic acid

2-(formyloxymethyl)cyclohexene-1-carboxylic acid (PubChem CID 88575113) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2-(formyloxymethyl)cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-(formyloxymethyl)cyclohexene-1-carboxylic acid
PubChem CID88575113
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name2-(formyloxymethyl)cyclohexene-1-carboxylic acid
SMILESO=COCC1=C(C(=O)O)CCCC1
InChIInChI=1S/C9H12O4/c10-6-13-5-7-3-1-2-4-8(7)9(11)12/h6H,1-5H2,(H,11,12)
InChIKeyKZPAXXZSGHDFDI-UHFFFAOYSA-N
XLogP1.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3,4,5,6-Tetrahydrophthalic acid
CID 6958
1-Cyclohexene-1,2-dicarboxylic acid, 1,2-dimethyl ester
CID 78039
Asperfurandione A
CID 156582107
2-(Methoxycarbonyl)cyclopent-1-ene-1-carboxylic acid
CID 11030260
Ethyl 2-hydroxycyclohex-1-ene-1-carboxylate
CID 54695815
InChI=1/C8H12O3/c1-11-8(10)6-4-2-3-5-7(6)9/h9H,2-5H2,1H
CID 54706345
5-(4-methyl-5-oxo-2H-furan-3-yl)pentanoic acid
CID 38358961
2-(Carboxymethyl)-1-cyclohexene-1-carboxylic acid
CID 10932094
2-(2-Carboxycyclopentene-1-carbonyl)oxycarbonylcyclopentene-1-carboxylic acid
CID 15859427
(Z)-3-octoxycarbonyl-2-octylundec-2-enoic acid
CID 18361673
2-Butoxycarbonylcyclohexene-1-carboxylic acid
CID 19980674
Diethyl cyclohex-1-ene-1,2-dicarboxylate
CID 19980693

Frequently Asked Questions

What is the IUPAC name of 2-(formyloxymethyl)cyclohexene-1-carboxylic acid?
The IUPAC name of 2-(formyloxymethyl)cyclohexene-1-carboxylic acid (CID 88575113) is 2-(formyloxymethyl)cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-(formyloxymethyl)cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-(formyloxymethyl)cyclohexene-1-carboxylic acid is O=COCC1=C(C(=O)O)CCCC1.
What is the InChIKey of 2-(formyloxymethyl)cyclohexene-1-carboxylic acid?
The InChIKey is KZPAXXZSGHDFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c10-6-13-5-7-3-1-2-4-8(7)9(11)12/h6H,1-5H2,(H,11,12).
What are the key properties of 2-(formyloxymethyl)cyclohexene-1-carboxylic acid?
2-(formyloxymethyl)cyclohexene-1-carboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(formyloxymethyl)cyclohexene-1-carboxylic acid is sourced from PubChem (CID 88575113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).